(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide

C₃₄H₄₉N₃O₅S₂ — CID 158077621

About (2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide

(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide (PubChem CID 158077621) has the molecular formula C₃₄H₄₉N₃O₅S₂ and a molecular weight of 643.92 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide
• PubChem CID: 158077621
• Molecular Formula: C₃₄H₄₉N₃O₅S₂
• Molecular Weight: 643.92 g/mol
• Exact Mass: 643.31
• IUPAC Name: (2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide
• SMILES: C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1
• InChI: InChI=1S/C34H49N3O5S2/c1-4-25-11-13-30-32(20-25)43-33(36-30)22-27(21-29(38)5-2)34(40)35-28(19-26-9-7-6-8-10-26)12-14-31(39)24(3)23-37-15-17-44(41,42)18-16-37/h11,13,20,26-28H,3-10,12,14-19,21-23H2,1-2H3,(H,35,40)/t27-,28+/m0/s1
• InChIKey: FOTXQIWRJWGTRH-WUFINQPMSA-N
• XLogP: 5.48
• TPSA: 113.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.92
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide?

The IUPAC name of (2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide (CID 158077621) is (2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide.

What is the SMILES notation for (2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide?

The canonical SMILES for (2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide is C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1.

What is the InChIKey of (2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide?

The InChIKey is FOTXQIWRJWGTRH-WUFINQPMSA-N. The full InChI is InChI=1S/C34H49N3O5S2/c1-4-25-11-13-30-32(20-25)43-33(36-30)22-27(21-29(38)5-2)34(40)35-28(19-26-9-7-6-8-10-26)12-14-31(39)24(3)23-37-15-17-44(41,42)18-16-37/h11,13,20,26-28H,3-10,12,14-19,21-23H2,1-2H3,(H,35,40)/t27-,28+/m0/s1.

What are the key properties of (2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide?

(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide has a molecular weight of 643.92 g/mol, XLogP of 5.48, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide is sourced from PubChem (CID 158077621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158077621 — identifiers, structure, computed properties (public domain)

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